2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one

C8H11F3N2O2 — CID 116536479

IUPAC2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one
SMILESCC1(CCCC(F)(F)F)OC(N)=NC1=O
InChIInChI=1S/C8H11F3N2O2/c1-7(3-2-4-8(9,10)11)5(14)13-6(12)15-7/h2-4H2,1H3,(H2,12,13,14)
InChIKeyJNYGVONNTAHGGZ-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.35
Rot. Bonds3

About 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one

2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one (PubChem CID 116536479) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one.

Molecular Properties

Compound Name2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one
PubChem CID116536479
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one
SMILESCC1(CCCC(F)(F)F)OC(N)=NC1=O
InChIInChI=1S/C8H11F3N2O2/c1-7(3-2-4-8(9,10)11)5(14)13-6(12)15-7/h2-4H2,1H3,(H2,12,13,14)
InChIKeyJNYGVONNTAHGGZ-UHFFFAOYSA-N
XLogP1.35
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one?
The IUPAC name of 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one (CID 116536479) is 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one.
What is the SMILES notation for 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one?
The canonical SMILES for 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one is CC1(CCCC(F)(F)F)OC(N)=NC1=O.
What is the InChIKey of 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one?
The InChIKey is JNYGVONNTAHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c1-7(3-2-4-8(9,10)11)5(14)13-6(12)15-7/h2-4H2,1H3,(H2,12,13,14).
What are the key properties of 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one?
2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one has a molecular weight of 224.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-5-(4,4,4-trifluorobutyl)-1,3-oxazol-4-one is sourced from PubChem (CID 116536479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).